2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride

C10H18ClN5O4 — CID 67797400

IUPAC2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride
SMILESCN1C(=O)N(CC(=O)O)C(=O)[C@@H]1CCCN=C(N)N.Cl
InChIInChI=1S/C10H17N5O4.ClH/c1-14-6(3-2-4-13-9(11)12)8(18)15(10(14)19)5-7(16)17;/h6H,2-5H2,1H3,(H,16,17)(H4,11,12,13);1H/t6-;/m0./s1
InChIKeyREMALCFAAVFCKO-RGMNGODLSA-N
MW307.74 g/mol
LogP-1.19
Rot. Bonds6

About 2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride

2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride (PubChem CID 67797400) has the molecular formula C10H18ClN5O4 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride
PubChem CID67797400
Molecular FormulaC10H18ClN5O4
Molecular Weight307.74 g/mol
Exact Mass307.10
IUPAC Name2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride
SMILESCN1C(=O)N(CC(=O)O)C(=O)[C@@H]1CCCN=C(N)N.Cl
InChIInChI=1S/C10H17N5O4.ClH/c1-14-6(3-2-4-13-9(11)12)8(18)15(10(14)19)5-7(16)17;/h6H,2-5H2,1H3,(H,16,17)(H4,11,12,13);1H/t6-;/m0./s1
InChIKeyREMALCFAAVFCKO-RGMNGODLSA-N
XLogP-1.19
TPSA142.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid
CID 19434755
4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4-[3-(diaminomethylideneamino)propyl]-2,5-dioxo-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 22945295
2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride
CID 166632331
prop-2-enyl 3-[3-methyl-1-[6-[3-methyl-2,5-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)imidazolidin-1-yl]hexyl]-2,5-dioxoimidazolidin-4-yl]propanoate
CID 24777262
(3S)-3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-6-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]-5-oxohexanoic acid
CID 59941998
[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-dimethylpropanoyl)-4-oxoazetidin-2-yl] acetate;hydrochloride
CID 70050776
(3S)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid
CID 59873395
[N'-[[(2S,5R)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea
CID 54454391
3-[acetyl-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]amino]-4-amino-4-oxobutanoic acid
CID 67719158
[N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea
CID 10066785
2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid
CID 101460710
2-(3,7-dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetic acid
CID 142662541

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride (CID 67797400) is 2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride is CN1C(=O)N(CC(=O)O)C(=O)[C@@H]1CCCN=C(N)N.Cl.
What is the InChIKey of 2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride?
The InChIKey is REMALCFAAVFCKO-RGMNGODLSA-N. The full InChI is InChI=1S/C10H17N5O4.ClH/c1-14-6(3-2-4-13-9(11)12)8(18)15(10(14)19)5-7(16)17;/h6H,2-5H2,1H3,(H,16,17)(H4,11,12,13);1H/t6-;/m0./s1.
What are the key properties of 2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride?
2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride has a molecular weight of 307.74 g/mol, XLogP of -1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 67797400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).